(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

C18H27NO3 — CID 59451779

IUPAC(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-12-22-17-8-6-15(7-9-17)13-19-11-10-16(14-19)18(20)21/h6-9,16H,2-5,10-14H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyWHZFGUGZGZXMHY-MRXNPFEDSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds9

About (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 59451779) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID59451779
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
SMILESCCCCCCOc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-12-22-17-8-6-15(7-9-17)13-19-11-10-16(14-19)18(20)21/h6-9,16H,2-5,10-14H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyWHZFGUGZGZXMHY-MRXNPFEDSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylate
CID 90656429
1-[(4-Nonoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 127037695
N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 23724229
1-[(4-Butoxyphenyl)methyl]piperidin-4-ol
CID 2055522
1-[2-(4-Methoxy-phenyl)-ethyl]-5-oxo-pyrrolidine-3-carboxylic acid
CID 2959483
3-(4-(4-(3-phenylpropoxy)phenyl)-5,6-dihydropyridin-1(2H)-yl)propanoic acid
CID 11360553
1-[[4-(3-Piperidin-1-ylpropoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 17962616
1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidine-3-carboxylic acid methyl ester
CID 18678190
1-(4-(1-Phenylethoxy)benzyl)azetidine-3-carboxylic acid
CID 46872507
1-[(4-Hexoxyphenyl)methyl]-3-methylpiperidine-4-carboxylic acid
CID 46872872
1-[(4-Hexoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 46872874
1-[[4-[[3-(Trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 49830725

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid (CID 59451779) is (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is CCCCCCOc1ccc(CN2CC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WHZFGUGZGZXMHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-12-22-17-8-6-15(7-9-17)13-19-11-10-16(14-19)18(20)21/h6-9,16H,2-5,10-14H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-hexoxyphenyl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 59451779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).